(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene

C22H23FO3S — CID 59127317

IUPAC(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)c1ccc(S(=O)(=O)C2C3C=CC(O3)[C@H]2Cc2ccccc2F)cc1
InChIInChI=1S/C22H23FO3S/c1-14(2)15-7-9-17(10-8-15)27(24,25)22-18(20-11-12-21(22)26-20)13-16-5-3-4-6-19(16)23/h3-12,14,18,20-22H,13H2,1-2H3/t18-,20?,21?,22?/m1/s1
InChIKeyPCUMXDGCNDINGG-PMFDIMOZSA-N
MW386.49 g/mol
LogP4.29
Rot. Bonds5

About (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene

(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 59127317) has the molecular formula C22H23FO3S and a molecular weight of 386.49 g/mol. Its IUPAC name is (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID59127317
Molecular FormulaC22H23FO3S
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Name(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)c1ccc(S(=O)(=O)C2C3C=CC(O3)[C@H]2Cc2ccccc2F)cc1
InChIInChI=1S/C22H23FO3S/c1-14(2)15-7-9-17(10-8-15)27(24,25)22-18(20-11-12-21(22)26-20)13-16-5-3-4-6-19(16)23/h3-12,14,18,20-22H,13H2,1-2H3/t18-,20?,21?,22?/m1/s1
InChIKeyPCUMXDGCNDINGG-PMFDIMOZSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 59127317) is (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)c1ccc(S(=O)(=O)C2C3C=CC(O3)[C@H]2Cc2ccccc2F)cc1.
What is the InChIKey of (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is PCUMXDGCNDINGG-PMFDIMOZSA-N. The full InChI is InChI=1S/C22H23FO3S/c1-14(2)15-7-9-17(10-8-15)27(24,25)22-18(20-11-12-21(22)26-20)13-16-5-3-4-6-19(16)23/h3-12,14,18,20-22H,13H2,1-2H3/t18-,20?,21?,22?/m1/s1.
What are the key properties of (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 386.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59127317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).